| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4758908
Max Phase: Preclinical
Molecular Formula: C22H25N5O3
Molecular Weight: 407.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
Standard InChI: InChI=1S/C22H25N5O3/c1-26(2)20(28)18-12-15-13-23-22(25-19(15)27(18)17-6-4-5-7-17)24-16-10-8-14(9-11-16)21(29)30-3/h8-13,17H,4-7H2,1-3H3,(H,23,24,25)
Standard InChI Key: QKUPEYVJRBJWLO-UHFFFAOYSA-N
Associated Targets(Human)
CDK6/cyclin D3 897 Activities
Cyclin-dependent kinase 4/cyclin D1 2340 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cyclin-dependent kinase 2/cyclin E1 1877 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 407.47 | Molecular Weight (Monoisotopic): 407.1957 | AlogP: 3.78 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.35 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 3.74 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.19 |
References
| 1. Wei M,Zhao R,Cao Y,Wei Y,Li M,Dong Z,Liu Y,Ruan H,Li Y,Cao S,Tang Z,Zhou Y,Song W,Wang Y,Wang J,Yang G,Yang C. (2021) First orally bioavailable prodrug of proteolysis targeting chimera (PROTAC) degrades cyclin-dependent kinases 2/4/6 in vivo., 209 [PMID:33256948] [10.1016/j.ejmech.2020.112903] |
Source
Source(1):